3-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 645651
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(cccc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14-7-6-8-15(2)21(14)23-20(26)12-17-13-28-19-10-9-16(22(27)24(3)4)11-18(19)25(17)5/h6-11,17H,12-13H2,1-5H3,(H,23,26)
• InChIKey: QTLFUXCGJCBSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.446462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2859921
• LogD (pH = 7.4): 3.2859936
• Log P: 3.2859936
• 摩尔折射率: 112.6665 cm^3
• 极化性: 41.46018 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4